REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oh5_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N 0.514 120.921 120.400 0.011 0.000 2.510 3 K HA -0.021 4.299 4.320 0.000 0.000 0.272 3 K C 0.645 177.256 176.600 0.018 0.000 1.025 3 K CA 0.570 56.866 56.287 0.015 0.000 1.134 3 K CB -0.055 32.453 32.500 0.013 0.000 0.827 3 K HN 0.363 nan 8.250 nan 0.000 0.485 4 M N 3.406 123.020 119.600 0.024 0.000 2.238 4 M HA 0.017 4.497 4.480 0.000 0.000 0.347 4 M C -0.221 176.096 176.300 0.029 0.000 1.173 4 M CA 0.588 55.904 55.300 0.027 0.000 1.147 4 M CB 0.488 33.108 32.600 0.034 0.000 1.547 4 M HN 0.312 nan 8.290 nan 0.000 0.455 5 K N 2.159 122.574 120.400 0.025 0.000 2.172 5 K HA 0.250 4.570 4.320 0.000 0.000 0.276 5 K C -0.123 176.499 176.600 0.036 0.000 1.013 5 K CA -0.512 55.788 56.287 0.021 0.000 0.913 5 K CB 1.121 33.623 32.500 0.003 0.000 1.055 5 K HN 0.681 nan 8.250 nan 0.000 0.461 6 T N 0.163 114.742 114.554 0.042 0.000 2.901 6 T HA -0.043 4.308 4.350 0.000 0.000 0.301 6 T C 0.160 174.904 174.700 0.073 0.000 1.012 6 T CA -0.504 61.637 62.100 0.068 0.000 1.135 6 T CB 0.488 69.396 68.868 0.067 0.000 0.936 6 T HN 0.495 nan 8.240 nan 0.000 0.539 7 H N 4.019 123.096 119.070 0.011 0.000 2.944 7 H HA 0.200 4.756 4.556 0.000 0.000 0.278 7 H C 0.713 176.045 175.328 0.006 0.000 1.083 7 H CA -0.456 55.596 56.048 0.006 0.000 1.479 7 H CB 0.942 30.706 29.762 0.002 0.000 1.486 7 H HN 0.617 nan 8.280 nan 0.000 0.493 8 K N 3.739 124.129 120.400 -0.018 0.000 2.001 8 K HA -0.050 4.270 4.320 0.000 0.000 0.208 8 K C 2.214 178.910 176.600 0.159 0.000 1.048 8 K CA 1.101 57.420 56.287 0.053 0.000 0.932 8 K CB -0.779 31.710 32.500 -0.019 0.000 0.715 8 K HN 0.808 nan 8.250 nan 0.000 0.437 9 G N 1.059 109.964 108.800 0.175 0.000 2.532 9 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 9 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 9 G C 1.575 176.611 174.900 0.227 0.000 1.102 9 G CA 1.455 46.706 45.100 0.251 0.000 0.742 9 G HN 0.406 nan 8.290 nan 0.000 0.577 10 A N 0.522 123.520 122.820 0.298 0.000 1.871 10 A HA 0.209 4.529 4.320 0.000 0.000 0.211 10 A C 2.142 179.750 177.584 0.039 0.000 1.207 10 A CA 1.733 53.770 52.037 -0.001 0.000 0.620 10 A CB -0.334 18.552 19.000 -0.191 0.000 0.860 10 A HN 0.350 nan 8.150 nan 0.000 0.450 11 K N 0.394 120.846 120.400 0.086 0.000 2.211 11 K HA -0.143 4.177 4.320 0.000 0.000 0.204 11 K C 1.433 178.057 176.600 0.041 0.000 1.047 11 K CA 1.677 57.997 56.287 0.056 0.000 0.935 11 K CB -0.131 32.407 32.500 0.064 0.000 0.728 11 K HN 0.411 nan 8.250 nan 0.000 0.452 12 K N 0.135 120.564 120.400 0.050 0.000 2.487 12 K HA -0.027 4.293 4.320 0.000 0.000 0.192 12 K C 0.898 177.509 176.600 0.018 0.000 1.027 12 K CA 0.608 56.914 56.287 0.033 0.000 1.054 12 K CB 0.276 32.798 32.500 0.037 0.000 0.824 12 K HN 0.299 nan 8.250 nan 0.000 0.510 13 R N -0.919 119.588 120.500 0.011 0.000 2.534 13 R HA 0.232 4.572 4.340 0.000 0.000 0.438 13 R C -0.796 175.494 176.300 -0.016 0.000 0.913 13 R CA -0.270 55.827 56.100 -0.006 0.000 1.130 13 R CB 0.534 30.827 30.300 -0.012 0.000 1.611 13 R HN -0.166 nan 8.270 nan 0.000 0.571 14 V N 1.243 121.151 119.914 -0.010 0.000 2.969 14 V HA 0.371 4.491 4.120 0.000 0.000 0.304 14 V C -1.491 174.599 176.094 -0.006 0.000 1.192 14 V CA -0.853 61.437 62.300 -0.016 0.000 0.962 14 V CB 2.932 34.737 31.823 -0.029 0.000 1.045 14 V HN 0.310 nan 8.190 nan 0.000 0.428 15 K N 3.736 124.133 120.400 -0.004 0.000 2.378 15 K HA 0.711 5.031 4.320 0.000 0.000 0.252 15 K C -1.576 175.025 176.600 0.001 0.000 0.931 15 K CA -0.628 55.661 56.287 0.004 0.000 0.794 15 K CB 2.274 34.780 32.500 0.009 0.000 1.181 15 K HN 0.655 nan 8.250 nan 0.000 0.425 16 I N 4.618 125.188 120.570 -0.000 0.000 2.315 16 I HA 0.131 4.301 4.170 0.000 0.000 0.291 16 I C 0.563 176.681 176.117 0.001 0.000 1.006 16 I CA -0.126 61.168 61.300 -0.010 0.000 1.265 16 I CB 1.439 39.418 38.000 -0.035 0.000 1.387 16 I HN 0.942 nan 8.210 nan 0.000 0.475 17 T N 3.501 118.058 114.554 0.004 0.000 2.885 17 T HA 0.275 4.625 4.350 0.000 0.000 0.356 17 T C 1.090 175.795 174.700 0.008 0.000 1.137 17 T CA 0.124 62.230 62.100 0.011 0.000 1.014 17 T CB 0.682 69.559 68.868 0.016 0.000 1.410 17 T HN 0.599 nan 8.240 nan 0.000 0.532 18 A N 0.110 122.936 122.820 0.010 0.000 2.044 18 A HA 0.211 4.531 4.320 0.000 0.000 0.213 18 A C 2.357 179.944 177.584 0.005 0.000 1.169 18 A CA 0.785 52.830 52.037 0.012 0.000 0.724 18 A CB -0.676 18.333 19.000 0.014 0.000 0.840 18 A HN 0.923 nan 8.150 nan 0.000 0.463 19 S N -1.577 114.121 115.700 -0.003 0.000 2.575 19 S HA 0.407 4.877 4.470 0.000 0.000 0.215 19 S C 1.136 175.726 174.600 -0.017 0.000 0.966 19 S CA 0.743 58.936 58.200 -0.010 0.000 0.911 19 S CB -0.162 63.028 63.200 -0.017 0.000 0.780 19 S HN 1.843 nan 8.310 nan 0.000 0.514 20 G N 0.851 109.641 108.800 -0.017 0.000 2.325 20 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 20 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 20 G C -0.335 174.550 174.900 -0.024 0.000 1.108 20 G CA -0.317 44.765 45.100 -0.030 0.000 0.881 20 G HN 0.537 nan 8.290 nan 0.000 0.494 21 K N -0.954 119.441 120.400 -0.009 0.000 2.106 21 K HA 0.775 5.095 4.320 0.000 0.000 0.246 21 K C 0.244 176.850 176.600 0.012 0.000 0.987 21 K CA -0.789 55.502 56.287 0.008 0.000 0.904 21 K CB 2.199 34.717 32.500 0.029 0.000 1.071 21 K HN 0.096 nan 8.250 nan 0.000 0.453 22 V N 1.954 121.881 119.914 0.022 0.000 2.513 22 V HA 0.426 4.546 4.120 0.000 0.000 0.299 22 V C -0.906 175.205 176.094 0.028 0.000 1.035 22 V CA -0.746 61.560 62.300 0.010 0.000 0.889 22 V CB 1.760 33.577 31.823 -0.009 0.000 0.988 22 V HN 0.401 nan 8.190 nan 0.000 0.440 23 V N 4.039 123.961 119.914 0.014 0.000 2.656 23 V HA 0.939 5.059 4.120 0.000 0.000 0.307 23 V C 0.042 176.126 176.094 -0.015 0.000 1.051 23 V CA -0.242 62.065 62.300 0.012 0.000 0.893 23 V CB 1.769 33.606 31.823 0.024 0.000 0.999 23 V HN 1.049 nan 8.190 nan 0.000 0.426 24 A N 4.880 127.677 122.820 -0.038 0.000 2.532 24 A HA 0.939 5.259 4.320 0.000 0.000 0.290 24 A C -0.619 176.928 177.584 -0.062 0.000 1.143 24 A CA -0.863 51.146 52.037 -0.047 0.000 0.728 24 A CB 1.600 20.568 19.000 -0.054 0.000 1.317 24 A HN 0.618 nan 8.150 nan 0.000 0.414 25 M N 0.940 120.505 119.600 -0.059 0.000 2.207 25 M HA 0.233 4.713 4.480 0.000 0.000 0.311 25 M C 0.304 176.551 176.300 -0.088 0.000 1.127 25 M CA 0.238 55.497 55.300 -0.069 0.000 1.181 25 M CB -0.183 32.378 32.600 -0.064 0.000 1.409 25 M HN 0.470 nan 8.290 nan 0.000 0.461 26 K N 1.747 122.089 120.400 -0.097 0.000 2.234 26 K HA 0.235 4.555 4.320 0.000 0.000 0.282 26 K C -0.030 176.503 176.600 -0.111 0.000 1.039 26 K CA -0.102 56.117 56.287 -0.114 0.000 0.928 26 K CB 0.537 32.962 32.500 -0.125 0.000 1.039 26 K HN 0.838 nan 8.250 nan 0.000 0.470 27 T N -1.492 112.996 114.554 -0.110 0.000 2.868 27 T HA 0.439 4.789 4.350 0.000 0.000 0.292 27 T C 1.104 175.724 174.700 -0.133 0.000 1.028 27 T CA 0.297 62.335 62.100 -0.104 0.000 1.059 27 T CB 1.255 70.071 68.868 -0.086 0.000 0.991 27 T HN 0.753 nan 8.240 nan 0.000 0.531 28 G N 1.400 110.125 108.800 -0.125 0.000 2.316 28 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 28 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 28 G C 0.605 175.386 174.900 -0.197 0.000 0.999 28 G CA 0.390 45.383 45.100 -0.178 0.000 0.649 28 G HN 0.981 nan 8.290 nan 0.000 0.489 29 K N 0.641 120.955 120.400 -0.142 0.000 2.358 29 K HA 0.286 4.606 4.320 0.000 0.000 0.200 29 K C 1.157 177.773 176.600 0.026 0.000 1.030 29 K CA -0.190 56.056 56.287 -0.069 0.000 1.097 29 K CB 0.164 32.610 32.500 -0.089 0.000 0.862 29 K HN 0.110 nan 8.250 nan 0.000 0.534 30 R N 2.603 123.090 120.500 -0.021 0.000 2.936 30 R HA -0.127 4.213 4.340 0.000 0.000 0.361 30 R C -0.942 175.382 176.300 0.040 0.000 0.873 30 R CA 0.635 56.697 56.100 -0.064 0.000 1.041 30 R CB -1.758 28.509 30.300 -0.054 0.000 0.924 30 R HN 0.260 nan 8.270 nan 0.000 0.401 31 H N 5.682 124.784 119.070 0.054 0.000 1.946 31 H HA -0.237 4.319 4.556 0.000 0.000 0.312 31 H C 1.145 176.533 175.328 0.101 0.000 0.830 31 H CA 0.642 56.731 56.048 0.067 0.000 1.033 31 H CB -0.586 29.202 29.762 0.044 0.000 1.553 31 H HN 0.410 nan 8.280 nan 0.000 0.287 32 L N 1.451 122.844 121.223 0.284 0.000 2.434 32 L HA -0.487 3.853 4.340 0.000 0.000 0.244 32 L C 2.408 179.430 176.870 0.254 0.000 1.169 32 L CA 2.649 57.700 54.840 0.352 0.000 0.804 32 L CB -1.541 40.797 42.059 0.466 0.000 1.020 32 L HN 0.985 nan 8.230 nan 0.000 0.414 33 N N -3.681 115.129 118.700 0.184 0.000 2.924 33 N HA -0.307 4.433 4.740 0.000 0.000 0.210 33 N C 1.138 176.738 175.510 0.151 0.000 0.902 33 N CA 1.503 54.629 53.050 0.126 0.000 1.061 33 N CB -1.550 37.007 38.487 0.116 0.000 0.985 33 N HN 0.572 nan 8.380 nan 0.000 0.600 34 W N 1.963 123.274 121.300 0.017 0.000 2.523 34 W HA 0.214 4.874 4.660 0.000 0.000 0.278 34 W C 1.261 177.786 176.519 0.011 0.000 1.236 34 W CA 2.704 60.055 57.345 0.010 0.000 1.306 34 W CB 0.231 29.695 29.460 0.008 0.000 1.101 34 W HN 0.391 nan 8.180 nan 0.000 0.577 35 Q N -1.070 118.638 119.800 -0.152 0.000 0.839 35 Q HA -0.235 4.105 4.340 0.000 0.000 0.249 35 Q C -0.420 175.285 176.000 -0.492 0.000 1.079 35 Q CA 0.759 56.383 55.803 -0.299 0.000 0.686 35 Q CB -1.277 27.289 28.738 -0.286 0.000 4.405 35 Q HN 0.218 nan 8.270 nan 0.000 0.332 36 K N 2.299 122.475 120.400 -0.373 0.000 2.365 36 K HA 0.144 4.464 4.320 0.000 0.000 0.268 36 K C 0.343 176.671 176.600 -0.454 0.000 1.173 36 K CA 0.687 56.791 56.287 -0.306 0.000 1.204 36 K CB -0.292 32.080 32.500 -0.213 0.000 0.832 36 K HN 0.514 nan 8.250 nan 0.000 0.481 37 S N 2.206 117.724 115.700 -0.304 0.000 4.101 37 S HA -0.150 4.320 4.470 0.000 0.000 0.299 37 S C 1.278 175.775 174.600 -0.171 0.000 1.712 37 S CA 0.227 58.304 58.200 -0.205 0.000 1.432 37 S CB -0.191 63.033 63.200 0.039 0.000 0.499 37 S HN 0.927 nan 8.310 nan 0.000 0.308 38 G N -1.081 107.941 108.800 0.370 0.000 3.601 38 G HA2 0.303 4.263 3.960 0.000 0.000 0.192 38 G HA3 0.303 4.263 3.960 0.000 0.000 0.192 38 G C 0.432 175.488 174.900 0.260 0.000 1.184 38 G CA 0.700 46.061 45.100 0.434 0.000 0.891 38 G HN 0.972 nan 8.290 nan 0.000 0.706 39 K N 0.687 121.223 120.400 0.226 0.000 3.606 39 K HA -0.255 4.065 4.320 0.000 0.000 0.289 39 K C 0.881 177.545 176.600 0.107 0.000 1.221 39 K CA 2.176 58.542 56.287 0.131 0.000 1.028 39 K CB -1.469 31.081 32.500 0.084 0.000 1.299 39 K HN 0.475 nan 8.250 nan 0.000 0.454 40 E N 1.787 122.059 120.200 0.121 0.000 2.385 40 E HA 0.049 4.399 4.350 0.000 0.000 0.194 40 E C 2.056 178.631 176.600 -0.042 0.000 1.013 40 E CA 0.642 57.053 56.400 0.018 0.000 0.866 40 E CB -0.157 29.530 29.700 -0.021 0.000 0.832 40 E HN 0.571 nan 8.360 nan 0.000 0.500 41 I N 0.863 121.442 120.570 0.014 0.000 2.182 41 I HA -0.404 3.766 4.170 0.000 0.000 0.248 41 I C 2.732 178.848 176.117 -0.001 0.000 1.073 41 I CA 1.609 62.916 61.300 0.012 0.000 1.335 41 I CB -0.952 37.135 38.000 0.144 0.000 1.031 41 I HN 0.171 nan 8.210 nan 0.000 0.420 42 R N 1.402 121.914 120.500 0.019 0.000 2.136 42 R HA -0.230 4.110 4.340 0.000 0.000 0.242 42 R C 1.205 177.495 176.300 -0.016 0.000 1.131 42 R CA 1.736 57.842 56.100 0.009 0.000 0.937 42 R CB -0.319 29.990 30.300 0.015 0.000 0.863 42 R HN 0.497 nan 8.270 nan 0.000 0.435 43 Q N 1.025 120.804 119.800 -0.034 0.000 2.828 43 Q HA -0.022 4.318 4.340 0.000 0.000 0.234 43 Q C -0.866 175.089 176.000 -0.075 0.000 1.348 43 Q CA 0.693 56.464 55.803 -0.053 0.000 0.878 43 Q CB 0.219 28.919 28.738 -0.063 0.000 1.721 43 Q HN 0.031 nan 8.270 nan 0.000 0.550 44 K N 0.653 121.019 120.400 -0.057 0.000 2.895 44 K HA 0.288 4.608 4.320 0.000 0.000 0.191 44 K C -0.236 176.336 176.600 -0.046 0.000 1.117 44 K CA -0.213 56.035 56.287 -0.065 0.000 0.988 44 K CB 1.261 33.721 32.500 -0.068 0.000 1.181 44 K HN 0.428 nan 8.250 nan 0.000 0.598 45 G N 0.498 109.268 108.800 -0.049 0.000 2.782 45 G HA2 0.409 4.369 3.960 0.000 0.000 0.201 45 G HA3 0.409 4.369 3.960 0.000 0.000 0.201 45 G C -0.344 174.523 174.900 -0.055 0.000 1.374 45 G CA -0.632 44.444 45.100 -0.039 0.000 1.039 45 G HN 0.312 nan 8.290 nan 0.000 0.576 46 R N -0.649 119.824 120.500 -0.045 0.000 2.574 46 R HA 0.535 4.875 4.340 0.000 0.000 0.266 46 R C -0.499 175.741 176.300 -0.100 0.000 1.157 46 R CA -0.262 55.805 56.100 -0.055 0.000 1.187 46 R CB 0.754 31.041 30.300 -0.022 0.000 1.179 46 R HN 0.647 nan 8.270 nan 0.000 0.600 47 K N -0.413 119.906 120.400 -0.135 0.000 2.551 47 K HA 0.315 4.635 4.320 0.000 0.000 0.269 47 K C -1.016 175.450 176.600 -0.223 0.000 0.949 47 K CA -0.887 55.218 56.287 -0.303 0.000 0.849 47 K CB 0.702 32.953 32.500 -0.414 0.000 1.411 47 K HN 0.348 nan 8.250 nan 0.000 0.432 48 F N 0.140 120.074 119.950 -0.026 0.000 2.410 48 F HA 0.589 5.116 4.527 0.000 0.000 0.334 48 F C 0.003 175.786 175.800 -0.029 0.000 1.134 48 F CA -1.084 56.900 58.000 -0.026 0.000 1.227 48 F CB 0.335 39.321 39.000 -0.024 0.000 1.194 48 F HN 0.198 nan 8.300 nan 0.000 0.571 49 V N 1.850 121.837 119.914 0.121 0.000 2.919 49 V HA 0.692 4.812 4.120 0.000 0.000 0.316 49 V C -0.851 175.307 176.094 0.107 0.000 1.077 49 V CA -0.938 61.391 62.300 0.049 0.000 0.977 49 V CB 1.588 33.410 31.823 -0.002 0.000 1.039 49 V HN 0.842 nan 8.190 nan 0.000 0.441 50 L N 2.151 123.419 121.223 0.076 0.000 2.401 50 L HA 0.876 5.216 4.340 0.000 0.000 0.266 50 L C 0.709 177.594 176.870 0.025 0.000 0.991 50 L CA 0.427 55.305 54.840 0.064 0.000 0.818 50 L CB 1.225 43.334 42.059 0.084 0.000 1.321 50 L HN 1.290 nan 8.230 nan 0.000 0.413 51 A N 3.197 126.024 122.820 0.012 0.000 4.488 51 A HA -0.370 3.950 4.320 0.000 0.000 0.251 51 A C 1.732 179.312 177.584 -0.006 0.000 0.621 51 A CA 2.128 54.165 52.037 -0.000 0.000 1.120 51 A CB -1.640 17.360 19.000 0.000 0.000 1.151 51 A HN 0.730 nan 8.150 nan 0.000 0.664 52 K N -0.351 120.046 120.400 -0.005 0.000 2.305 52 K HA 0.110 4.430 4.320 0.000 0.000 0.199 52 K C -0.774 175.813 176.600 -0.023 0.000 1.047 52 K CA 0.903 57.180 56.287 -0.016 0.000 0.976 52 K CB -0.262 32.227 32.500 -0.018 0.000 0.765 52 K HN 0.650 nan 8.250 nan 0.000 0.474 53 P HA -0.104 nan 4.420 nan 0.000 0.226 53 P C 0.542 177.824 177.300 -0.030 0.000 1.161 53 P CA 0.924 64.011 63.100 -0.022 0.000 0.804 53 P CB 0.219 31.916 31.700 -0.005 0.000 0.829 54 E N 0.974 121.159 120.200 -0.025 0.000 2.171 54 E HA -0.190 4.160 4.350 0.000 0.000 0.197 54 E C 1.964 178.543 176.600 -0.035 0.000 0.997 54 E CA 1.508 57.890 56.400 -0.030 0.000 0.810 54 E CB -1.042 28.644 29.700 -0.024 0.000 0.738 54 E HN 0.142 nan 8.360 nan 0.000 0.467 55 A N 1.540 124.340 122.820 -0.034 0.000 1.873 55 A HA -0.188 4.132 4.320 0.000 0.000 0.215 55 A C 2.051 179.602 177.584 -0.054 0.000 1.186 55 A CA 1.516 53.530 52.037 -0.039 0.000 0.616 55 A CB -0.456 18.522 19.000 -0.036 0.000 0.823 55 A HN 0.178 nan 8.150 nan 0.000 0.442 56 E N -0.022 120.140 120.200 -0.064 0.000 2.065 56 E HA -0.204 4.146 4.350 0.000 0.000 0.201 56 E C 2.202 178.762 176.600 -0.067 0.000 1.016 56 E CA 1.626 57.978 56.400 -0.080 0.000 0.818 56 E CB -0.249 29.409 29.700 -0.071 0.000 0.749 56 E HN 0.540 nan 8.360 nan 0.000 0.453 57 R N -0.040 120.423 120.500 -0.061 0.000 2.139 57 R HA -0.130 4.210 4.340 0.000 0.000 0.243 57 R C 2.024 178.280 176.300 -0.072 0.000 1.145 57 R CA 1.367 57.422 56.100 -0.075 0.000 0.976 57 R CB -0.354 29.899 30.300 -0.079 0.000 0.866 57 R HN 0.305 nan 8.270 nan 0.000 0.449 58 I N 0.016 120.555 120.570 -0.052 0.000 3.059 58 I HA -0.095 4.075 4.170 0.000 0.000 0.270 58 I C 1.195 177.302 176.117 -0.016 0.000 1.238 58 I CA 1.037 62.316 61.300 -0.036 0.000 1.478 58 I CB -0.515 37.470 38.000 -0.024 0.000 1.097 58 I HN 0.028 nan 8.210 nan 0.000 0.455 59 K N 1.087 121.475 120.400 -0.020 0.000 2.417 59 K HA 0.283 4.603 4.320 0.000 0.000 0.196 59 K C 0.529 177.153 176.600 0.040 0.000 1.023 59 K CA 0.105 56.402 56.287 0.016 0.000 1.122 59 K CB 0.277 32.770 32.500 -0.013 0.000 0.850 59 K HN 0.258 nan 8.250 nan 0.000 0.521 60 L N 1.557 122.785 121.223 0.009 0.000 2.892 60 L HA 0.227 4.567 4.340 0.000 0.000 0.251 60 L C 0.652 177.543 176.870 0.034 0.000 1.339 60 L CA -0.165 54.691 54.840 0.027 0.000 0.900 60 L CB 0.300 42.358 42.059 -0.001 0.000 1.246 60 L HN 0.102 nan 8.230 nan 0.000 0.524 61 L N -0.352 120.906 121.223 0.057 0.000 1.971 61 L HA -0.141 4.199 4.340 0.000 0.000 0.208 61 L C 2.164 179.161 176.870 0.212 0.000 1.083 61 L CA 1.463 56.348 54.840 0.076 0.000 0.753 61 L CB -0.266 41.830 42.059 0.061 0.000 0.893 61 L HN 0.401 nan 8.230 nan 0.000 0.436 62 L N 0.109 121.440 121.223 0.179 0.000 1.971 62 L HA -0.182 4.158 4.340 0.000 0.000 0.215 62 L C -0.350 176.667 176.870 0.246 0.000 1.072 62 L CA 1.539 56.488 54.840 0.183 0.000 0.758 62 L CB -2.327 39.782 42.059 0.084 0.000 0.889 62 L HN 0.264 nan 8.230 nan 0.000 0.433 63 P HA -0.219 nan 4.420 nan 0.000 0.224 63 P C 0.254 177.696 177.300 0.236 0.000 1.142 63 P CA 0.956 64.143 63.100 0.145 0.000 0.778 63 P CB -0.106 31.655 31.700 0.101 0.000 0.764 64 Y N -0.540 119.767 120.300 0.012 0.000 2.560 64 Y HA -0.101 4.449 4.550 0.000 0.000 0.281 64 Y C 1.439 177.345 175.900 0.010 0.000 0.910 64 Y CA 1.483 59.588 58.100 0.009 0.000 1.048 64 Y CB -1.813 36.652 38.460 0.007 0.000 0.874 64 Y HN 0.394 nan 8.280 nan 0.000 0.713 65 E N 0.000 120.307 120.200 0.179 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440